REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ogc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 K N 1.681 122.048 120.400 -0.056 0.000 2.383 2 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 2 K C 0.401 176.931 176.600 -0.117 0.000 1.051 2 K CA 0.200 56.446 56.287 -0.069 0.000 0.974 2 K CB 0.833 33.309 32.500 -0.040 0.000 0.968 2 K HN 0.521 nan 8.250 nan 0.000 0.475 3 K N 2.253 122.521 120.400 -0.220 0.000 2.062 3 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 3 K C 0.471 176.804 176.600 -0.444 0.000 1.051 3 K CA 0.998 57.041 56.287 -0.407 0.000 0.941 3 K CB 0.032 32.117 32.500 -0.691 0.000 0.719 3 K HN 0.606 nan 8.250 nan 0.000 0.440 4 H N -1.183 117.887 119.070 0.001 0.000 2.737 4 H HA 0.465 5.021 4.556 -0.000 0.000 0.358 4 H C 0.615 175.945 175.328 0.004 0.000 1.187 4 H CA -0.023 56.026 56.048 0.003 0.000 1.221 4 H CB 1.433 31.198 29.762 0.005 0.000 1.799 4 H HN 0.350 nan 8.280 nan 0.000 0.568 5 G N 0.126 109.015 108.800 0.148 0.000 2.728 5 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.294 5 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.294 5 G C -0.368 174.562 174.900 0.051 0.000 1.342 5 G CA -0.394 44.754 45.100 0.081 0.000 0.866 5 G HN 0.709 nan 8.290 nan 0.000 0.534 6 I N 0.224 120.818 120.570 0.039 0.000 2.752 6 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 6 I C 1.872 177.998 176.117 0.015 0.000 1.188 6 I CA -0.245 61.072 61.300 0.028 0.000 1.427 6 I CB 0.774 38.792 38.000 0.031 0.000 1.365 6 I HN 0.749 nan 8.210 nan 0.000 0.585 7 L N 7.494 128.722 121.223 0.008 0.000 2.109 7 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 7 L C 1.192 178.048 176.870 -0.023 0.000 1.086 7 L CA 1.206 56.042 54.840 -0.007 0.000 0.760 7 L CB -0.583 41.473 42.059 -0.005 0.000 0.910 7 L HN 0.662 nan 8.230 nan 0.000 0.437 8 N N -0.260 118.430 118.700 -0.017 0.000 2.452 8 N HA -0.082 4.658 4.740 -0.000 0.000 0.266 8 N C 1.244 176.713 175.510 -0.069 0.000 1.209 8 N CA 0.713 53.738 53.050 -0.042 0.000 0.929 8 N CB 1.150 39.638 38.487 0.003 0.000 1.063 8 N HN 0.440 nan 8.380 nan 0.000 0.472 9 S N 4.078 119.681 115.700 -0.161 0.000 2.368 9 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 9 S C 1.441 175.973 174.600 -0.114 0.000 1.030 9 S CA 0.860 58.962 58.200 -0.163 0.000 0.999 9 S CB -0.417 62.647 63.200 -0.226 0.000 0.844 9 S HN 0.675 nan 8.310 nan 0.000 0.459 10 H N 1.993 121.072 119.070 0.015 0.000 2.321 10 H HA 0.131 4.687 4.556 -0.000 0.000 0.300 10 H C 2.253 177.592 175.328 0.019 0.000 1.087 10 H CA 1.455 57.513 56.048 0.016 0.000 1.319 10 H CB -0.661 29.111 29.762 0.017 0.000 1.379 10 H HN 0.372 nan 8.280 nan 0.000 0.501 11 L N 0.172 121.472 121.223 0.128 0.000 2.093 11 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 11 L C 2.856 179.761 176.870 0.058 0.000 1.085 11 L CA 0.801 55.692 54.840 0.084 0.000 0.755 11 L CB -0.546 41.553 42.059 0.067 0.000 0.904 11 L HN 0.209 nan 8.230 nan 0.000 0.435 12 A N 0.492 123.336 122.820 0.040 0.000 1.908 12 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 12 A C 2.315 179.922 177.584 0.038 0.000 1.181 12 A CA 1.702 53.758 52.037 0.032 0.000 0.627 12 A CB -0.326 18.683 19.000 0.015 0.000 0.818 12 A HN 0.340 nan 8.150 nan 0.000 0.445 13 K N -0.565 119.862 120.400 0.045 0.000 2.097 13 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 13 K C 1.718 178.345 176.600 0.045 0.000 1.050 13 K CA 1.188 57.503 56.287 0.046 0.000 0.938 13 K CB -0.232 32.304 32.500 0.059 0.000 0.718 13 K HN 0.381 nan 8.250 nan 0.000 0.442 14 I N 1.347 121.947 120.570 0.051 0.000 2.233 14 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 14 I C 2.212 178.352 176.117 0.038 0.000 1.093 14 I CA 1.353 62.679 61.300 0.042 0.000 1.380 14 I CB -0.941 37.086 38.000 0.045 0.000 1.067 14 I HN 0.164 nan 8.210 nan 0.000 0.413 15 L N 0.696 121.944 121.223 0.041 0.000 2.083 15 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 15 L C 2.791 179.685 176.870 0.039 0.000 1.083 15 L CA 1.273 56.137 54.840 0.040 0.000 0.752 15 L CB -0.786 41.299 42.059 0.042 0.000 0.899 15 L HN 0.183 nan 8.230 nan 0.000 0.433 16 A N -0.251 122.592 122.820 0.038 0.000 1.940 16 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 16 A C 1.829 179.435 177.584 0.037 0.000 1.176 16 A CA 2.053 54.112 52.037 0.037 0.000 0.631 16 A CB -0.385 18.636 19.000 0.034 0.000 0.814 16 A HN 0.377 nan 8.150 nan 0.000 0.446 17 D N -0.669 119.752 120.400 0.034 0.000 2.350 17 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 17 D C 0.378 176.698 176.300 0.033 0.000 1.031 17 D CA -0.035 53.984 54.000 0.032 0.000 0.861 17 D CB -0.094 40.722 40.800 0.026 0.000 0.926 17 D HN 0.379 nan 8.370 nan 0.000 0.520 18 L N 0.933 122.177 121.223 0.034 0.000 2.525 18 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 18 L C 1.225 178.121 176.870 0.044 0.000 1.218 18 L CA 0.162 55.022 54.840 0.034 0.000 0.878 18 L CB 0.528 42.607 42.059 0.035 0.000 1.127 18 L HN -0.067 nan 8.230 nan 0.000 0.492 19 G N 0.912 109.738 108.800 0.044 0.000 2.788 19 G HA2 0.240 4.200 3.960 -0.000 0.000 0.293 19 G HA3 0.240 4.200 3.960 -0.000 0.000 0.293 19 G C -1.215 173.737 174.900 0.087 0.000 1.305 19 G CA -0.595 44.542 45.100 0.063 0.000 1.005 19 G HN 0.705 nan 8.290 nan 0.000 0.496 20 H N -0.245 118.806 119.070 -0.032 0.000 3.107 20 H HA 0.179 4.735 4.556 -0.000 0.000 0.301 20 H C 1.393 176.697 175.328 -0.041 0.000 0.981 20 H CA 1.555 57.570 56.048 -0.054 0.000 1.443 20 H CB 0.379 30.093 29.762 -0.080 0.000 1.479 20 H HN 0.986 nan 8.280 nan 0.000 0.564 21 T N 0.536 115.014 114.554 -0.128 0.000 5.983 21 T HA -0.212 4.138 4.350 -0.000 0.000 0.274 21 T C 0.022 174.664 174.700 -0.096 0.000 2.195 21 T CA 0.751 62.730 62.100 -0.203 0.000 3.709 21 T CB -1.637 67.032 68.868 -0.332 0.000 0.873 21 T HN 0.643 nan 8.240 nan 0.000 1.045 22 D N 2.375 122.748 120.400 -0.045 0.000 2.400 22 D HA 0.515 5.155 4.640 -0.000 0.000 0.238 22 D C 0.469 176.748 176.300 -0.036 0.000 1.157 22 D CA 0.306 54.286 54.000 -0.034 0.000 0.889 22 D CB 0.744 41.539 40.800 -0.009 0.000 1.199 22 D HN 0.637 nan 8.370 nan 0.000 0.436 23 K N 0.897 121.271 120.400 -0.042 0.000 2.375 23 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 23 K C -0.320 176.259 176.600 -0.035 0.000 0.942 23 K CA -0.807 55.451 56.287 -0.048 0.000 0.806 23 K CB 2.163 34.617 32.500 -0.076 0.000 1.227 23 K HN 0.425 nan 8.250 nan 0.000 0.430 24 I N -1.889 118.666 120.570 -0.025 0.000 2.828 24 I HA 0.641 4.811 4.170 -0.000 0.000 0.302 24 I C -0.958 175.160 176.117 0.002 0.000 1.101 24 I CA -1.242 60.054 61.300 -0.006 0.000 1.031 24 I CB 2.036 40.045 38.000 0.016 0.000 1.231 24 I HN 0.178 nan 8.210 nan 0.000 0.427 25 V N 5.124 125.052 119.914 0.022 0.000 2.555 25 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 25 V C -0.072 176.093 176.094 0.118 0.000 1.038 25 V CA -0.497 61.842 62.300 0.065 0.000 0.887 25 V CB 1.908 33.752 31.823 0.036 0.000 0.991 25 V HN 0.547 nan 8.190 nan 0.000 0.434 26 I N 3.576 124.262 120.570 0.194 0.000 2.378 26 I HA 0.769 4.939 4.170 -0.000 0.000 0.291 26 I C 0.241 176.547 176.117 0.316 0.000 0.992 26 I CA -0.314 61.123 61.300 0.228 0.000 1.154 26 I CB 1.702 39.836 38.000 0.224 0.000 1.315 26 I HN 0.746 nan 8.210 nan 0.000 0.448 27 A N 4.553 127.522 122.820 0.248 0.000 2.423 27 A HA 0.697 5.016 4.320 -0.000 0.000 0.304 27 A C -0.981 176.706 177.584 0.171 0.000 1.104 27 A CA -0.734 51.427 52.037 0.207 0.000 0.757 27 A CB 1.332 20.421 19.000 0.148 0.000 1.313 27 A HN 0.749 nan 8.150 nan 0.000 0.423 28 D N 0.172 120.619 120.400 0.078 0.000 2.447 28 D HA 0.454 5.094 4.640 -0.000 0.000 0.265 28 D C 0.983 177.293 176.300 0.017 0.000 1.250 28 D CA 0.138 54.157 54.000 0.032 0.000 1.046 28 D CB 0.598 41.347 40.800 -0.084 0.000 1.095 28 D HN 0.514 nan 8.370 nan 0.000 0.555 29 A N -0.904 121.907 122.820 -0.014 0.000 2.209 29 A HA 0.220 4.540 4.320 -0.000 0.000 0.212 29 A C 1.762 179.267 177.584 -0.132 0.000 1.158 29 A CA 1.136 53.149 52.037 -0.039 0.000 0.742 29 A CB -0.989 18.012 19.000 0.002 0.000 0.790 29 A HN 0.654 nan 8.150 nan 0.000 0.472 30 G N -1.361 107.342 108.800 -0.163 0.000 2.848 30 G HA2 0.355 4.315 3.960 -0.000 0.000 0.213 30 G HA3 0.355 4.315 3.960 -0.000 0.000 0.213 30 G C 0.339 175.193 174.900 -0.076 0.000 1.101 30 G CA -0.172 44.835 45.100 -0.155 0.000 0.778 30 G HN 0.364 nan 8.290 nan 0.000 0.536 31 L N 3.387 124.592 121.223 -0.030 0.000 2.540 31 L HA 0.292 4.631 4.340 -0.000 0.000 0.276 31 L C -1.561 175.326 176.870 0.028 0.000 1.212 31 L CA -1.375 53.486 54.840 0.036 0.000 0.893 31 L CB 0.196 42.313 42.059 0.096 0.000 1.138 31 L HN -0.027 nan 8.230 nan 0.000 0.491 32 P HA 0.125 nan 4.420 nan 0.000 0.279 32 P C -1.215 176.092 177.300 0.011 0.000 1.239 32 P CA -0.323 62.784 63.100 0.012 0.000 0.789 32 P CB 1.272 32.977 31.700 0.008 0.000 0.933 33 V N 5.110 125.025 119.914 0.003 0.000 2.370 33 V HA 0.239 4.358 4.120 -0.000 0.000 0.279 33 V C -1.852 174.234 176.094 -0.013 0.000 1.029 33 V CA -1.595 60.703 62.300 -0.003 0.000 0.870 33 V CB 0.682 32.504 31.823 -0.002 0.000 0.984 33 V HN 0.588 nan 8.190 nan 0.000 0.451 34 P HA 0.088 nan 4.420 nan 0.000 0.268 34 P C -0.347 176.939 177.300 -0.022 0.000 1.208 34 P CA -0.200 62.884 63.100 -0.027 0.000 0.777 34 P CB 0.358 32.034 31.700 -0.040 0.000 0.875 35 D N 1.076 121.464 120.400 -0.020 0.000 2.443 35 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 35 D C 1.523 177.811 176.300 -0.019 0.000 1.136 35 D CA 1.482 55.472 54.000 -0.017 0.000 0.879 35 D CB 0.506 41.296 40.800 -0.015 0.000 1.195 35 D HN 0.695 nan 8.370 nan 0.000 0.443 36 G N 0.995 109.784 108.800 -0.017 0.000 2.199 36 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 36 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 36 G C 0.270 175.158 174.900 -0.019 0.000 0.982 36 G CA 0.113 45.203 45.100 -0.017 0.000 0.632 36 G HN 0.494 nan 8.290 nan 0.000 0.529 37 V N 2.033 121.934 119.914 -0.021 0.000 2.394 37 V HA 0.616 4.736 4.120 -0.000 0.000 0.282 37 V C 0.789 176.872 176.094 -0.018 0.000 1.031 37 V CA -0.723 61.564 62.300 -0.022 0.000 0.881 37 V CB 1.547 33.353 31.823 -0.028 0.000 0.982 37 V HN 0.507 nan 8.190 nan 0.000 0.451 38 L N 5.557 126.770 121.223 -0.017 0.000 2.540 38 L HA 0.201 4.541 4.340 -0.000 0.000 0.276 38 L C 0.208 177.067 176.870 -0.017 0.000 1.212 38 L CA 0.831 55.660 54.840 -0.019 0.000 0.893 38 L CB 0.068 42.118 42.059 -0.015 0.000 1.138 38 L HN 0.699 nan 8.230 nan 0.000 0.491 39 K N 6.333 126.717 120.400 -0.025 0.000 2.358 39 K HA 0.489 4.809 4.320 -0.000 0.000 0.260 39 K C -1.364 175.212 176.600 -0.040 0.000 0.956 39 K CA -0.537 55.739 56.287 -0.020 0.000 0.834 39 K CB 0.766 33.257 32.500 -0.016 0.000 1.102 39 K HN 0.696 nan 8.250 nan 0.000 0.431 40 I N 3.571 124.128 120.570 -0.021 0.000 2.390 40 I HA 0.120 4.290 4.170 -0.000 0.000 0.283 40 I C -0.659 175.465 176.117 0.011 0.000 1.016 40 I CA -0.744 60.537 61.300 -0.032 0.000 1.151 40 I CB 1.503 39.508 38.000 0.008 0.000 1.293 40 I HN 0.518 nan 8.210 nan 0.000 0.458 41 D N 7.083 127.485 120.400 0.004 0.000 2.359 41 D HA 0.301 4.940 4.640 -0.000 0.000 0.230 41 D C 0.487 176.820 176.300 0.054 0.000 1.118 41 D CA -0.127 53.893 54.000 0.033 0.000 0.844 41 D CB 1.373 42.187 40.800 0.023 0.000 1.059 41 D HN 0.445 nan 8.370 nan 0.000 0.493 42 L N 2.195 123.458 121.223 0.067 0.000 2.585 42 L HA 0.079 4.419 4.340 -0.000 0.000 0.226 42 L C 1.194 178.100 176.870 0.061 0.000 1.113 42 L CA -0.170 54.712 54.840 0.070 0.000 0.876 42 L CB -0.187 41.914 42.059 0.070 0.000 1.072 42 L HN 0.304 nan 8.230 nan 0.000 0.468 43 S N 0.102 115.841 115.700 0.066 0.000 2.563 43 S HA 0.049 4.519 4.470 -0.000 0.000 0.284 43 S C 0.486 175.114 174.600 0.047 0.000 1.331 43 S CA -0.255 57.984 58.200 0.066 0.000 1.047 43 S CB 1.540 64.794 63.200 0.090 0.000 0.859 43 S HN 0.166 nan 8.310 nan 0.000 0.514 44 L N 1.242 122.484 121.223 0.032 0.000 2.663 44 L HA 0.507 4.846 4.340 -0.000 0.000 0.218 44 L C 0.211 177.080 176.870 -0.001 0.000 1.043 44 L CA 0.967 55.816 54.840 0.016 0.000 0.876 44 L CB -0.225 41.839 42.059 0.009 0.000 1.263 44 L HN 1.050 nan 8.230 nan 0.000 0.486 45 K N -1.793 118.594 120.400 -0.022 0.000 2.615 45 K HA 0.464 4.784 4.320 -0.000 0.000 0.291 45 K C -2.908 173.605 176.600 -0.146 0.000 1.017 45 K CA -1.769 54.473 56.287 -0.074 0.000 0.882 45 K CB 0.496 32.949 32.500 -0.077 0.000 1.522 45 K HN -0.373 nan 8.250 nan 0.000 0.412 46 P HA 0.041 nan 4.420 nan 0.000 0.262 46 P C 0.466 177.582 177.300 -0.305 0.000 1.199 46 P CA 1.759 64.477 63.100 -0.637 0.000 0.763 46 P CB 0.370 31.421 31.700 -1.082 0.000 0.790 47 G N 2.104 110.815 108.800 -0.148 0.000 2.175 47 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 47 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 47 G C -0.419 174.470 174.900 -0.019 0.000 0.982 47 G CA -0.122 44.949 45.100 -0.049 0.000 0.641 47 G HN 0.588 nan 8.290 nan 0.000 0.527 48 L N 1.427 122.639 121.223 -0.017 0.000 2.446 48 L HA 0.737 5.076 4.340 -0.000 0.000 0.268 48 L C -2.536 174.346 176.870 0.021 0.000 0.975 48 L CA -2.312 52.528 54.840 -0.001 0.000 0.848 48 L CB 1.944 43.993 42.059 -0.017 0.000 1.225 48 L HN -0.107 nan 8.230 nan 0.000 0.410 49 P HA 0.452 nan 4.420 nan 0.000 0.276 49 P C -1.149 176.177 177.300 0.043 0.000 1.252 49 P CA -0.439 62.678 63.100 0.028 0.000 0.802 49 P CB 0.824 32.542 31.700 0.030 0.000 1.035 50 A N 0.971 123.805 122.820 0.023 0.000 2.279 50 A HA 0.315 4.635 4.320 -0.000 0.000 0.303 50 A C 0.806 178.419 177.584 0.050 0.000 1.108 50 A CA -0.358 51.703 52.037 0.039 0.000 0.830 50 A CB -0.450 18.547 19.000 -0.006 0.000 1.106 50 A HN 0.611 nan 8.150 nan 0.000 0.493 51 F N 0.561 120.480 119.950 -0.052 0.000 2.091 51 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 51 F C 2.321 178.049 175.800 -0.119 0.000 1.103 51 F CA 2.674 60.646 58.000 -0.046 0.000 1.228 51 F CB -0.222 38.756 39.000 -0.037 0.000 0.984 51 F HN 0.748 nan 8.300 nan 0.000 0.477 52 Q N -0.165 119.404 119.800 -0.385 0.000 2.050 52 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 52 Q C 1.940 177.706 176.000 -0.391 0.000 0.980 52 Q CA 1.702 56.962 55.803 -0.905 0.000 0.840 52 Q CB -0.479 27.485 28.738 -1.290 0.000 0.898 52 Q HN 0.473 nan 8.270 nan 0.000 0.424 53 D N 0.156 120.432 120.400 -0.206 0.000 2.117 53 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 53 D C 1.909 178.181 176.300 -0.048 0.000 0.987 53 D CA 1.552 55.510 54.000 -0.070 0.000 0.829 53 D CB -0.157 40.619 40.800 -0.041 0.000 0.961 53 D HN 0.224 nan 8.370 nan 0.000 0.460 54 T N 0.976 115.481 114.554 -0.081 0.000 2.737 54 T HA -0.077 4.272 4.350 -0.000 0.000 0.265 54 T C 2.085 176.750 174.700 -0.057 0.000 1.038 54 T CA 1.416 63.485 62.100 -0.051 0.000 1.144 54 T CB -0.258 68.590 68.868 -0.035 0.000 0.866 54 T HN 0.178 nan 8.240 nan 0.000 0.434 55 A N 1.407 124.130 122.820 -0.161 0.000 1.972 55 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 55 A C 2.604 180.245 177.584 0.095 0.000 1.169 55 A CA 1.786 53.791 52.037 -0.053 0.000 0.635 55 A CB -0.997 17.891 19.000 -0.186 0.000 0.810 55 A HN 0.508 nan 8.150 nan 0.000 0.446 56 A N -0.612 122.270 122.820 0.104 0.000 1.898 56 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 56 A C 2.214 179.817 177.584 0.031 0.000 1.181 56 A CA 1.668 53.755 52.037 0.084 0.000 0.620 56 A CB -0.885 18.203 19.000 0.147 0.000 0.819 56 A HN 0.366 nan 8.150 nan 0.000 0.442 57 V N 0.242 120.176 119.914 0.033 0.000 2.343 57 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 57 V C 2.520 178.637 176.094 0.038 0.000 1.051 57 V CA 1.543 63.860 62.300 0.028 0.000 1.036 57 V CB -0.640 31.198 31.823 0.025 0.000 0.654 57 V HN 0.480 nan 8.190 nan 0.000 0.451 58 L N 0.092 121.348 121.223 0.056 0.000 2.083 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 58 L C 2.731 179.662 176.870 0.101 0.000 1.083 58 L CA 2.350 57.237 54.840 0.078 0.000 0.752 58 L CB -1.739 40.376 42.059 0.093 0.000 0.899 58 L HN 0.394 nan 8.230 nan 0.000 0.433 59 A N 0.671 123.557 122.820 0.110 0.000 1.940 59 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 59 A C 2.020 179.619 177.584 0.026 0.000 1.176 59 A CA 1.808 53.895 52.037 0.084 0.000 0.631 59 A CB -0.469 18.442 19.000 -0.147 0.000 0.814 59 A HN 0.680 nan 8.150 nan 0.000 0.446 60 E N -1.369 118.835 120.200 0.006 0.000 2.478 60 E HA 0.004 4.353 4.350 -0.000 0.000 0.194 60 E C 0.725 177.337 176.600 0.019 0.000 1.045 60 E CA 0.571 56.972 56.400 0.001 0.000 0.868 60 E CB 0.093 29.787 29.700 -0.009 0.000 0.885 60 E HN 0.483 nan 8.360 nan 0.000 0.505 61 E N 0.246 120.467 120.200 0.035 0.000 2.490 61 E HA 0.235 4.585 4.350 -0.000 0.000 0.209 61 E C 0.086 176.712 176.600 0.044 0.000 0.971 61 E CA 0.092 56.515 56.400 0.038 0.000 0.988 61 E CB 0.906 30.630 29.700 0.040 0.000 1.029 61 E HN 0.304 nan 8.360 nan 0.000 0.496 62 M N 0.518 120.151 119.600 0.055 0.000 2.393 62 M HA 0.545 5.025 4.480 -0.000 0.000 0.299 62 M C -1.480 174.860 176.300 0.067 0.000 1.103 62 M CA -0.705 54.630 55.300 0.060 0.000 0.910 62 M CB 2.113 34.754 32.600 0.068 0.000 1.659 62 M HN -0.109 nan 8.290 nan 0.000 0.445 63 A N 4.627 127.477 122.820 0.050 0.000 2.350 63 A HA 0.546 4.865 4.320 -0.000 0.000 0.293 63 A C -0.800 176.818 177.584 0.056 0.000 1.231 63 A CA -0.436 51.628 52.037 0.045 0.000 0.883 63 A CB -0.276 18.733 19.000 0.015 0.000 1.133 63 A HN 0.617 nan 8.150 nan 0.000 0.533 64 V N 3.669 123.637 119.914 0.090 0.000 2.394 64 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 64 V C 0.978 177.109 176.094 0.061 0.000 1.031 64 V CA 0.121 62.468 62.300 0.078 0.000 0.881 64 V CB 1.143 33.044 31.823 0.129 0.000 0.982 64 V HN 1.094 nan 8.190 nan 0.000 0.451 65 E N 3.434 123.652 120.200 0.031 0.000 2.473 65 E HA 0.273 4.623 4.350 -0.000 0.000 0.204 65 E C 0.394 176.998 176.600 0.007 0.000 0.994 65 E CA -0.248 56.171 56.400 0.032 0.000 0.945 65 E CB 0.922 30.657 29.700 0.057 0.000 0.990 65 E HN 0.549 nan 8.360 nan 0.000 0.493 66 K N 0.622 121.000 120.400 -0.037 0.000 2.572 66 K HA 0.334 4.654 4.320 -0.000 0.000 0.263 66 K C -2.001 174.505 176.600 -0.156 0.000 0.932 66 K CA -0.670 55.573 56.287 -0.073 0.000 0.838 66 K CB 2.463 34.933 32.500 -0.051 0.000 1.366 66 K HN -0.008 nan 8.250 nan 0.000 0.425 67 V N 4.866 124.661 119.914 -0.199 0.000 2.555 67 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 67 V C -0.361 175.622 176.094 -0.184 0.000 1.038 67 V CA -0.759 61.373 62.300 -0.280 0.000 0.887 67 V CB 1.607 33.156 31.823 -0.457 0.000 0.991 67 V HN 0.621 nan 8.190 nan 0.000 0.434 68 I N 3.491 123.994 120.570 -0.112 0.000 2.498 68 I HA 0.850 5.019 4.170 -0.000 0.000 0.290 68 I C 0.071 176.246 176.117 0.096 0.000 1.032 68 I CA -0.439 60.837 61.300 -0.039 0.000 1.073 68 I CB 1.947 39.954 38.000 0.013 0.000 1.251 68 I HN 0.754 nan 8.210 nan 0.000 0.426 69 A N 4.206 126.989 122.820 -0.062 0.000 2.530 69 A HA 0.943 5.263 4.320 -0.000 0.000 0.288 69 A C -0.995 176.529 177.584 -0.101 0.000 1.172 69 A CA -0.726 51.244 52.037 -0.112 0.000 0.733 69 A CB 1.574 20.440 19.000 -0.224 0.000 1.320 69 A HN 0.745 nan 8.150 nan 0.000 0.419 70 A N -0.131 122.543 122.820 -0.244 0.000 2.328 70 A HA 0.593 4.913 4.320 -0.000 0.000 0.284 70 A C 1.264 178.900 177.584 0.087 0.000 1.160 70 A CA 0.260 52.258 52.037 -0.064 0.000 0.818 70 A CB 0.205 19.152 19.000 -0.088 0.000 1.087 70 A HN 2.190 nan 8.150 nan 0.000 0.504 71 A N 2.157 125.059 122.820 0.137 0.000 1.917 71 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 71 A C 1.625 179.143 177.584 -0.109 0.000 1.182 71 A CA 2.268 54.351 52.037 0.077 0.000 0.633 71 A CB -0.605 18.402 19.000 0.012 0.000 0.819 71 A HN 0.878 nan 8.150 nan 0.000 0.448 72 E N -0.418 119.624 120.200 -0.262 0.000 2.273 72 E HA -0.183 4.166 4.350 -0.000 0.000 0.198 72 E C 1.637 177.928 176.600 -0.514 0.000 1.002 72 E CA 0.941 56.997 56.400 -0.573 0.000 0.828 72 E CB -0.463 28.469 29.700 -1.280 0.000 0.747 72 E HN 0.765 nan 8.360 nan 0.000 0.491 73 I N 0.644 121.055 120.570 -0.266 0.000 2.286 73 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 73 I C 1.609 177.691 176.117 -0.058 0.000 1.115 73 I CA 1.337 62.579 61.300 -0.096 0.000 1.392 73 I CB 0.065 38.074 38.000 0.015 0.000 1.065 73 I HN 0.057 nan 8.210 nan 0.000 0.418 74 K N 0.638 120.996 120.400 -0.070 0.000 2.103 74 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 74 K C 1.984 178.535 176.600 -0.082 0.000 1.048 74 K CA 1.550 57.789 56.287 -0.081 0.000 0.930 74 K CB -0.183 32.215 32.500 -0.171 0.000 0.716 74 K HN 0.454 nan 8.250 nan 0.000 0.444 75 A N 0.607 123.357 122.820 -0.116 0.000 1.862 75 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 75 A C 2.118 179.659 177.584 -0.071 0.000 1.220 75 A CA 0.990 52.970 52.037 -0.095 0.000 0.616 75 A CB -0.307 18.622 19.000 -0.117 0.000 0.878 75 A HN 0.130 nan 8.150 nan 0.000 0.453 76 S N -0.408 115.234 115.700 -0.096 0.000 2.447 76 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 76 S C 0.782 175.394 174.600 0.020 0.000 1.006 76 S CA 0.982 59.171 58.200 -0.018 0.000 0.957 76 S CB -0.300 62.925 63.200 0.042 0.000 0.773 76 S HN 0.666 nan 8.310 nan 0.000 0.507 77 N N 0.436 119.138 118.700 0.003 0.000 2.732 77 N HA 0.157 4.897 4.740 -0.000 0.000 0.235 77 N C 0.311 175.833 175.510 0.021 0.000 1.466 77 N CA -0.009 53.050 53.050 0.014 0.000 0.751 77 N CB 0.404 38.896 38.487 0.009 0.000 1.317 77 N HN -0.091 nan 8.380 nan 0.000 0.525 78 Q N 0.856 120.669 119.800 0.021 0.000 2.167 78 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 78 Q C 1.601 177.643 176.000 0.069 0.000 0.970 78 Q CA 1.694 57.518 55.803 0.035 0.000 0.855 78 Q CB 0.127 28.877 28.738 0.019 0.000 0.911 78 Q HN 0.671 nan 8.270 nan 0.000 0.438 79 E N -0.665 119.576 120.200 0.068 0.000 2.077 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 79 E C 1.330 178.022 176.600 0.154 0.000 0.989 79 E CA 1.228 57.685 56.400 0.096 0.000 0.800 79 E CB -0.041 29.701 29.700 0.070 0.000 0.746 79 E HN 0.414 nan 8.360 nan 0.000 0.452 80 N N -0.005 118.778 118.700 0.138 0.000 2.409 80 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 80 N C 1.498 177.192 175.510 0.307 0.000 1.032 80 N CA 0.871 54.056 53.050 0.225 0.000 0.898 80 N CB 0.071 38.611 38.487 0.088 0.000 0.971 80 N HN 0.197 nan 8.380 nan 0.000 0.441 81 A N 1.546 124.490 122.820 0.206 0.000 1.929 81 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 81 A C 2.154 179.886 177.584 0.246 0.000 1.176 81 A CA 1.074 53.246 52.037 0.226 0.000 0.628 81 A CB -0.139 18.951 19.000 0.149 0.000 0.816 81 A HN 0.178 nan 8.150 nan 0.000 0.444 82 K N -1.479 119.047 120.400 0.209 0.000 2.062 82 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 82 K C 1.769 178.494 176.600 0.208 0.000 1.051 82 K CA 1.324 57.717 56.287 0.176 0.000 0.941 82 K CB -0.358 32.223 32.500 0.136 0.000 0.719 82 K HN 0.461 nan 8.250 nan 0.000 0.440 83 F N 2.360 122.390 119.950 0.134 0.000 2.120 83 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 83 F C 1.792 177.686 175.800 0.157 0.000 1.095 83 F CA 1.442 59.520 58.000 0.130 0.000 1.249 83 F CB -0.182 38.917 39.000 0.164 0.000 0.995 83 F HN -0.090 nan 8.300 nan 0.000 0.480 84 L N -0.189 121.252 121.223 0.362 0.000 2.017 84 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 84 L C 2.589 179.601 176.870 0.236 0.000 1.073 84 L CA 1.353 56.407 54.840 0.356 0.000 0.745 84 L CB -0.831 41.481 42.059 0.422 0.000 0.894 84 L HN 0.102 nan 8.230 nan 0.000 0.432 85 E N 0.405 120.719 120.200 0.190 0.000 2.085 85 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 85 E C 1.848 178.478 176.600 0.050 0.000 0.994 85 E CA 1.449 57.936 56.400 0.144 0.000 0.801 85 E CB -0.479 29.302 29.700 0.135 0.000 0.743 85 E HN 0.627 nan 8.360 nan 0.000 0.453 86 N N 0.378 119.061 118.700 -0.028 0.000 2.142 86 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 86 N C 1.920 177.287 175.510 -0.239 0.000 1.023 86 N CA 0.504 53.483 53.050 -0.118 0.000 0.852 86 N CB -0.079 38.325 38.487 -0.137 0.000 0.998 86 N HN -0.017 nan 8.380 nan 0.000 0.424 87 L N 0.274 121.248 121.223 -0.416 0.000 2.027 87 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 87 L C 0.060 176.537 176.870 -0.654 0.000 1.074 87 L CA 1.653 56.095 54.840 -0.662 0.000 0.745 87 L CB -0.299 41.162 42.059 -0.996 0.000 0.898 87 L HN 0.036 nan 8.230 nan 0.000 0.433 88 F N -0.424 119.464 119.950 -0.103 0.000 2.611 88 F HA 0.284 4.811 4.527 -0.000 0.000 0.321 88 F C 1.770 177.552 175.800 -0.030 0.000 1.208 88 F CA -0.263 57.707 58.000 -0.051 0.000 1.249 88 F CB -0.388 38.597 39.000 -0.025 0.000 1.514 88 F HN -0.107 nan 8.300 nan 0.000 0.561 89 S N 0.101 115.821 115.700 0.034 0.000 2.348 89 S HA -0.190 4.279 4.470 -0.000 0.000 0.221 89 S C 1.917 176.548 174.600 0.051 0.000 1.033 89 S CA 1.482 59.701 58.200 0.032 0.000 1.010 89 S CB -0.107 63.085 63.200 -0.015 0.000 0.891 89 S HN 0.584 nan 8.310 nan 0.000 0.442 90 E N 0.549 120.776 120.200 0.045 0.000 2.285 90 E HA -0.002 4.347 4.350 -0.000 0.000 0.194 90 E C 0.303 176.942 176.600 0.066 0.000 0.997 90 E CA 0.354 56.781 56.400 0.045 0.000 0.845 90 E CB 0.048 29.765 29.700 0.028 0.000 0.782 90 E HN 0.438 nan 8.360 nan 0.000 0.491 91 Q N 0.959 120.825 119.800 0.110 0.000 2.312 91 Q HA 0.120 4.460 4.340 -0.000 0.000 0.236 91 Q C -0.312 175.730 176.000 0.070 0.000 0.965 91 Q CA 0.035 55.899 55.803 0.102 0.000 0.894 91 Q CB 0.770 29.602 28.738 0.158 0.000 1.225 91 Q HN 0.037 nan 8.270 nan 0.000 0.478 92 E N 1.724 121.945 120.200 0.035 0.000 2.223 92 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 92 E C -0.960 175.636 176.600 -0.006 0.000 1.046 92 E CA -0.160 56.254 56.400 0.024 0.000 0.857 92 E CB 0.415 30.123 29.700 0.014 0.000 1.055 92 E HN 0.494 nan 8.360 nan 0.000 0.409 93 I N 4.799 125.377 120.570 0.013 0.000 2.328 93 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 93 I C 0.126 176.205 176.117 -0.064 0.000 1.012 93 I CA -0.402 60.862 61.300 -0.060 0.000 1.195 93 I CB 1.249 39.245 38.000 -0.006 0.000 1.350 93 I HN 0.561 nan 8.210 nan 0.000 0.464 94 E N 6.409 126.525 120.200 -0.140 0.000 2.191 94 E HA 0.382 4.731 4.350 -0.000 0.000 0.278 94 E C -1.680 174.813 176.600 -0.179 0.000 0.972 94 E CA -0.585 55.781 56.400 -0.056 0.000 0.804 94 E CB 1.259 30.949 29.700 -0.018 0.000 1.110 94 E HN 0.379 nan 8.360 nan 0.000 0.394 95 Y N 3.346 123.670 120.300 0.041 0.000 2.409 95 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 95 Y C 0.008 175.937 175.900 0.048 0.000 1.033 95 Y CA -0.518 57.607 58.100 0.042 0.000 1.094 95 Y CB 1.340 39.808 38.460 0.014 0.000 1.210 95 Y HN 0.395 nan 8.280 nan 0.000 0.456 96 L N 0.462 121.807 121.223 0.204 0.000 2.322 96 L HA 0.550 4.890 4.340 -0.000 0.000 0.252 96 L C -0.416 176.542 176.870 0.146 0.000 1.055 96 L CA -1.238 53.696 54.840 0.156 0.000 0.849 96 L CB 2.114 44.265 42.059 0.154 0.000 1.446 96 L HN 0.460 nan 8.230 nan 0.000 0.416 97 S N -1.174 114.597 115.700 0.119 0.000 2.576 97 S HA 0.019 4.488 4.470 -0.000 0.000 0.276 97 S C 0.743 175.450 174.600 0.179 0.000 1.339 97 S CA -0.232 58.036 58.200 0.113 0.000 1.039 97 S CB 0.761 64.013 63.200 0.086 0.000 0.902 97 S HN 0.678 nan 8.310 nan 0.000 0.516 98 H N 1.826 120.951 119.070 0.092 0.000 2.426 98 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 98 H C 1.693 177.146 175.328 0.209 0.000 1.107 98 H CA 1.995 58.140 56.048 0.161 0.000 1.298 98 H CB 0.170 30.070 29.762 0.229 0.000 1.377 98 H HN 0.549 nan 8.280 nan 0.000 0.519 99 E N 0.597 120.862 120.200 0.109 0.000 2.072 99 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 99 E C 2.175 178.788 176.600 0.022 0.000 0.985 99 E CA 1.185 57.605 56.400 0.034 0.000 0.801 99 E CB -0.132 29.604 29.700 0.061 0.000 0.750 99 E HN 0.722 nan 8.360 nan 0.000 0.452 100 E N 0.073 120.309 120.200 0.060 0.000 2.106 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 100 E C 1.936 178.560 176.600 0.041 0.000 0.984 100 E CA 0.553 56.979 56.400 0.043 0.000 0.806 100 E CB -0.280 29.455 29.700 0.059 0.000 0.750 100 E HN 0.137 nan 8.360 nan 0.000 0.458 101 F N 2.285 122.196 119.950 -0.065 0.000 2.065 101 F HA -0.252 4.274 4.527 -0.000 0.000 0.298 101 F C 2.089 177.818 175.800 -0.118 0.000 1.112 101 F CA 1.774 59.727 58.000 -0.078 0.000 1.212 101 F CB 0.007 38.972 39.000 -0.059 0.000 0.975 101 F HN -0.223 nan 8.300 nan 0.000 0.476 102 K N 0.194 120.567 120.400 -0.044 0.000 2.152 102 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 102 K C 2.064 178.575 176.600 -0.148 0.000 1.048 102 K CA 1.670 57.880 56.287 -0.128 0.000 0.933 102 K CB -0.368 32.056 32.500 -0.126 0.000 0.721 102 K HN 0.361 nan 8.250 nan 0.000 0.447 103 L N 0.016 121.171 121.223 -0.114 0.000 2.093 103 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 103 L C 2.105 178.896 176.870 -0.132 0.000 1.085 103 L CA 0.525 55.308 54.840 -0.096 0.000 0.755 103 L CB -0.260 41.762 42.059 -0.062 0.000 0.904 103 L HN 0.161 nan 8.230 nan 0.000 0.435 104 L N -0.059 121.050 121.223 -0.190 0.000 2.141 104 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 104 L C 2.762 179.481 176.870 -0.251 0.000 1.094 104 L CA 2.084 56.793 54.840 -0.219 0.000 0.763 104 L CB -0.716 41.181 42.059 -0.269 0.000 0.908 104 L HN 0.409 nan 8.230 nan 0.000 0.437 105 T N -4.199 110.167 114.554 -0.314 0.000 2.977 105 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 105 T C 1.757 176.370 174.700 -0.145 0.000 1.105 105 T CA 0.996 62.944 62.100 -0.254 0.000 1.116 105 T CB -0.398 68.323 68.868 -0.244 0.000 0.878 105 T HN 0.319 nan 8.240 nan 0.000 0.509 106 K N 1.029 121.355 120.400 -0.122 0.000 2.283 106 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 106 K C 1.400 177.956 176.600 -0.074 0.000 1.048 106 K CA 1.207 57.445 56.287 -0.082 0.000 0.948 106 K CB 0.012 32.470 32.500 -0.070 0.000 0.742 106 K HN 0.396 nan 8.250 nan 0.000 0.458 107 D N 0.536 120.883 120.400 -0.088 0.000 2.350 107 D HA 0.061 4.700 4.640 -0.000 0.000 0.213 107 D C 0.276 176.534 176.300 -0.071 0.000 1.031 107 D CA 0.152 54.108 54.000 -0.074 0.000 0.861 107 D CB 0.251 41.003 40.800 -0.080 0.000 0.926 107 D HN 0.124 nan 8.370 nan 0.000 0.520 108 A N 1.137 123.909 122.820 -0.080 0.000 2.445 108 A HA 0.065 4.385 4.320 -0.000 0.000 0.242 108 A C 1.352 178.911 177.584 -0.042 0.000 1.075 108 A CA -0.090 51.907 52.037 -0.066 0.000 0.777 108 A CB 0.675 19.630 19.000 -0.075 0.000 1.013 108 A HN -0.179 nan 8.150 nan 0.000 0.493 109 K N 0.207 120.590 120.400 -0.029 0.000 2.366 109 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 109 K C 0.440 177.035 176.600 -0.009 0.000 1.044 109 K CA 1.232 57.510 56.287 -0.015 0.000 0.973 109 K CB -0.360 32.137 32.500 -0.006 0.000 0.767 109 K HN 0.973 nan 8.250 nan 0.000 0.475 110 A N -0.327 122.488 122.820 -0.009 0.000 2.569 110 A HA 0.466 4.786 4.320 -0.000 0.000 0.292 110 A C -1.553 176.034 177.584 0.005 0.000 1.032 110 A CA -0.722 51.315 52.037 -0.001 0.000 0.669 110 A CB 1.153 20.160 19.000 0.011 0.000 1.290 110 A HN -0.148 nan 8.150 nan 0.000 0.422 111 V N 1.771 121.692 119.914 0.011 0.000 2.448 111 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 111 V C -0.498 175.621 176.094 0.042 0.000 1.025 111 V CA -0.200 62.117 62.300 0.029 0.000 0.859 111 V CB 1.438 33.276 31.823 0.024 0.000 0.988 111 V HN 0.648 nan 8.190 nan 0.000 0.431 112 I N 5.263 125.872 120.570 0.064 0.000 2.307 112 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 112 I C 0.437 176.608 176.117 0.090 0.000 1.021 112 I CA -0.261 61.082 61.300 0.071 0.000 1.224 112 I CB 0.897 38.942 38.000 0.076 0.000 1.376 112 I HN 0.506 nan 8.210 nan 0.000 0.470 113 R N 5.399 125.945 120.500 0.076 0.000 2.221 113 R HA 0.390 4.730 4.340 -0.000 0.000 0.327 113 R C 0.027 176.385 176.300 0.098 0.000 1.033 113 R CA -0.246 55.905 56.100 0.086 0.000 0.887 113 R CB 0.977 31.315 30.300 0.063 0.000 1.057 113 R HN 0.781 nan 8.270 nan 0.000 0.455 114 T N 0.148 114.777 114.554 0.124 0.000 2.910 114 T HA 0.395 4.745 4.350 -0.000 0.000 0.279 114 T C 1.008 175.792 174.700 0.141 0.000 0.989 114 T CA -0.560 61.617 62.100 0.128 0.000 0.968 114 T CB 1.659 70.625 68.868 0.164 0.000 1.135 114 T HN 0.545 nan 8.240 nan 0.000 0.562 115 G N -0.601 108.282 108.800 0.137 0.000 3.371 115 G HA2 0.215 4.175 3.960 -0.000 0.000 0.248 115 G HA3 0.215 4.175 3.960 -0.000 0.000 0.248 115 G C 0.235 175.285 174.900 0.250 0.000 1.161 115 G CA -0.320 44.882 45.100 0.170 0.000 0.796 115 G HN 0.758 nan 8.290 nan 0.000 0.539 116 E N 0.374 120.709 120.200 0.225 0.000 2.415 116 E HA 0.128 4.478 4.350 -0.000 0.000 0.260 116 E C -0.422 176.358 176.600 0.299 0.000 1.016 116 E CA -0.334 56.197 56.400 0.220 0.000 0.924 116 E CB 0.047 29.850 29.700 0.172 0.000 0.961 116 E HN 0.092 nan 8.360 nan 0.000 0.459 117 F N 3.185 123.125 119.950 -0.017 0.000 2.925 117 F HA 0.186 4.713 4.527 0.000 0.000 0.302 117 F C 0.181 175.950 175.800 -0.052 0.000 1.189 117 F CA -0.145 57.835 58.000 -0.034 0.000 1.346 117 F CB 0.125 39.111 39.000 -0.023 0.000 0.954 117 F HN 0.299 nan 8.300 nan 0.000 0.506 118 T N -2.278 112.294 114.554 0.031 0.000 2.887 118 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 118 T C -2.921 171.703 174.700 -0.125 0.000 1.021 118 T CA -2.858 59.224 62.100 -0.030 0.000 1.000 118 T CB 2.150 71.011 68.868 -0.012 0.000 1.034 118 T HN -0.251 nan 8.240 nan 0.000 0.467 119 P HA 0.123 nan 4.420 nan 0.000 0.264 119 P C -0.423 176.786 177.300 -0.152 0.000 1.183 119 P CA 0.299 63.258 63.100 -0.235 0.000 0.763 119 P CB -0.335 31.328 31.700 -0.061 0.000 0.807 120 Y N -0.196 119.940 120.300 -0.274 0.000 3.978 120 Y HA -0.264 4.286 4.550 -0.000 0.000 0.219 120 Y C 0.960 176.647 175.900 -0.356 0.000 1.153 120 Y CA 0.502 58.410 58.100 -0.319 0.000 1.718 120 Y CB -2.507 35.775 38.460 -0.298 0.000 1.541 120 Y HN 0.418 nan 8.280 nan 0.000 0.640 121 A N 1.096 123.719 122.820 -0.328 0.000 3.037 121 A HA 0.543 4.863 4.320 -0.000 0.000 0.272 121 A C 0.073 177.262 177.584 -0.659 0.000 1.723 121 A CA 0.012 51.632 52.037 -0.694 0.000 1.413 121 A CB -0.592 18.025 19.000 -0.638 0.000 1.112 121 A HN 0.515 nan 8.150 nan 0.000 0.606 122 N N -0.296 118.158 118.700 -0.410 0.000 2.277 122 N HA 0.685 5.425 4.740 -0.000 0.000 0.286 122 N C -0.986 174.594 175.510 0.115 0.000 1.140 122 N CA -0.437 52.600 53.050 -0.021 0.000 0.799 122 N CB 2.194 40.713 38.487 0.054 0.000 1.596 122 N HN 0.626 nan 8.380 nan 0.000 0.473 123 C N -0.583 118.985 119.300 0.447 0.000 3.239 123 C HA 0.670 5.130 4.460 -0.000 0.000 0.329 123 C C -1.273 173.927 174.990 0.349 0.000 1.252 123 C CA -0.968 58.305 59.018 0.426 0.000 1.323 123 C CB 0.066 27.999 27.740 0.322 0.000 1.663 123 C HN 0.764 nan 8.230 nan 0.000 0.487 124 I N 2.502 123.207 120.570 0.224 0.000 2.362 124 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 124 I C -0.481 175.608 176.117 -0.047 0.000 0.994 124 I CA -0.446 60.871 61.300 0.029 0.000 1.158 124 I CB 1.429 39.371 38.000 -0.097 0.000 1.315 124 I HN 0.573 nan 8.210 nan 0.000 0.451 125 L N 6.731 127.917 121.223 -0.061 0.000 2.275 125 L HA 0.404 4.743 4.340 -0.000 0.000 0.288 125 L C -0.045 176.780 176.870 -0.075 0.000 1.046 125 L CA -0.357 54.416 54.840 -0.113 0.000 0.805 125 L CB 1.213 43.224 42.059 -0.081 0.000 1.193 125 L HN 0.579 nan 8.230 nan 0.000 0.426 126 Q N 2.718 122.468 119.800 -0.083 0.000 2.340 126 Q HA 0.505 4.845 4.340 -0.000 0.000 0.259 126 Q C -0.304 175.686 176.000 -0.018 0.000 0.964 126 Q CA -0.694 55.077 55.803 -0.055 0.000 0.900 126 Q CB 1.724 30.423 28.738 -0.065 0.000 1.228 126 Q HN 0.760 nan 8.270 nan 0.000 0.449 127 A N 3.251 126.074 122.820 0.004 0.000 2.511 127 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 127 A C 0.482 178.126 177.584 0.101 0.000 1.069 127 A CA 0.595 52.656 52.037 0.041 0.000 0.763 127 A CB 0.278 19.303 19.000 0.041 0.000 1.001 127 A HN 0.890 nan 8.150 nan 0.000 0.498 128 G N -0.392 108.451 108.800 0.071 0.000 2.641 128 G HA2 0.531 4.491 3.960 -0.000 0.000 0.239 128 G HA3 0.531 4.491 3.960 -0.000 0.000 0.239 128 G C -0.431 174.423 174.900 -0.077 0.000 1.402 128 G CA 0.086 45.216 45.100 0.051 0.000 1.046 128 G HN 1.377 nan 8.290 nan 0.000 0.565 129 V N -0.719 119.033 119.914 -0.271 0.000 2.914 129 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 129 V C 0.508 176.418 176.094 -0.307 0.000 1.084 129 V CA -0.765 61.289 62.300 -0.411 0.000 0.963 129 V CB 1.989 33.328 31.823 -0.806 0.000 1.025 129 V HN 0.612 nan 8.190 nan 0.000 0.432 130 L N 4.734 125.820 121.223 -0.229 0.000 2.558 130 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 130 L C 0.177 177.084 176.870 0.061 0.000 1.128 130 L CA 0.607 55.430 54.840 -0.028 0.000 0.868 130 L CB -0.380 41.741 42.059 0.104 0.000 1.006 130 L HN 0.728 nan 8.230 nan 0.000 0.454 131 F N 0.000 119.916 119.950 -0.056 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574